GENERAL INFO
| Title: | Cypermethrin_zeta_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421125 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720146 |
| Cl2 | C14 | 1.719327 |
| O3 | C13 | 1.346394 |
| O3 | C15 | 1.420503 |
| O4 | C13 | 1.204107 |
| O5 | C20 | 1.362663 |
| O5 | C23 | 1.368958 |
| N6 | C17 | 1.148508 |
| C7 | C10 | 1.508341 |
| C7 | C11 | 1.509412 |
| C7 | C8 | 1.486542 |
| C7 | C9 | 1.522162 |
| C8 | H29 | 1.087273 |
| C8 | C12 | 1.478672 |
| C8 | C9 | 1.519315 |
| C9 | H30 | 1.083836 |
| C9 | C13 | 1.468567 |
| C10 | H32 | 1.091663 |
| C10 | H31 | 1.091281 |
| C10 | H33 | 1.087415 |
| C11 | H36 | 1.091565 |
| C11 | H35 | 1.090197 |
| C11 | H34 | 1.090918 |
| C12 | C14 | 1.325388 |
| C12 | H37 | 1.083640 |
| C15 | C16 | 1.513624 |
| C15 | H38 | 1.093176 |
| C15 | C17 | 1.467140 |
| C16 | C19 | 1.391256 |
| C16 | C18 | 1.386292 |
| C18 | H39 | 1.083197 |
| C18 | C20 | 1.390045 |
| C19 | H40 | 1.082499 |
| C19 | C21 | 1.385411 |
| C20 | C22 | 1.386996 |
| C21 | C22 | 1.386211 |
| C21 | H41 | 1.082088 |
| C22 | H42 | 1.082655 |
| C23 | C25 | 1.387495 |
| C23 | C24 | 1.389831 |
| C24 | H43 | 1.083103 |
| C24 | C26 | 1.387668 |
| C25 | H44 | 1.082867 |
| C25 | C27 | 1.387277 |
| C26 | C28 | 1.388425 |
| C26 | H45 | 1.082365 |
| C27 | H46 | 1.082374 |
| C27 | C28 | 1.387674 |
| C28 | H47 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03121231Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68246194 | Eh |
| Nuclear Repulsion | 2863.11868896 | Eh |
| Electronic Energy | -4913.80115090 | Eh |
| One Electron Energy | -8502.72383812 | Eh |
| Two Electron Energy | 3588.92268722 | Eh |
| Potential Energy | -4095.16918448 | Eh |
| Kinetic Energy | 2044.48672254 | Eh |
| Virial Ratio | 2.00303046 | |
| Dispersion correction | -0.026598520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.45961 | 4.25109 | -0.20853 |
| y | -0.42504 | 2.20489 | 1.77985 |
| z | -24.95345 | 26.14023 | 1.18678 |
| μ [Debye] | 5.46326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68246194 | Eh |
| Final Single Point Energy | -2050.70906046 | |
| CPCM Dielectric | -0.03121231 | Eh |
| Nuclear Repulsion | 2863.11868896 | Eh |
| Dispersion correction | -0.026598520 | Eh |
Report data
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